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Ab Initio Calculations of Charge Carrier Properties and Excited-State Processes in Scintillator Materials: Advanced Materials and Scintillation Mechanisms

EMSL Project ID


The development of new and improved materials for radiation detection is driven by unmet detector requirements for nuclear non-proliferation, homeland security, imaging for medical diagnosis and treatment, and fundamental science. The aim of this project is to assist in the development of multiphysics models to understand elemental processes and concomitant limits to material performance, to evaluate the efficiency of light emission and energy resolution, to explore the origin of nonlinearity, to identify the possible factors limiting the detection response of existing materials, and to enable a rigorous, model-based exploration of new materials with improved performance. The proposed work will support larger mesoscopic scale calculations (Monte Carlo, etc). The proposed work will also significantly advance our understanding of the role of excited electronic states in materials response and modification. This level of understanding is currently lacking and is essential for diverse research areas of interest to DOE, such as materials for nuclear energy, radiation detectors, novel semiconductor devices and nanostructures, photo-catalysis, solid-state lighting, and the efficient conversion of sunlight into electrical energy. These calculations will also serve as important tests of the applicability of the employed methods to challenging and technologically important materials design problems in these areas.

Project Details

Project type
Exploratory Research
Start Date
End Date


Principal Investigator

Renee Van Ginhoven
Pacific Northwest National Laboratory


Niranjan Govind
Pacific Northwest National Laboratory

Team Members

Micah Prange
Pacific Northwest National Laboratory

Sebastien Kerisit
Pacific Northwest National Laboratory

Fei Gao
Pacific Northwest National Laboratory